GENERAL INFO

Title: 000089285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -502.340150599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8621 -0.4422 2.0305 3.5370

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6599 -64.0421 -73.5493 1.9212 -9.5895 -0.9810

JOB |

Energies

Energy Value Units
SCF Done: -502.340075976 Eh
Zero-point correction 0.234088 Eh
Thermal correction to Energy 0.246282 Eh
Thermal correction to Enthalpy 0.247226 Eh
Thermal correction to Gibbs Free Energy 0.195389 Eh
Sum of electronic and zero-point Energies -502.105988 Eh
Sum of electronic and thermal Energies -502.093794 Eh
Sum of electronic and thermal Enthalpies -502.092850 Eh
Sum of electronic and thermal Free Energies -502.144687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0153 0.1826 -1.8395 3.5368

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0100 -65.8340 -70.0304 1.1649 -9.6657 2.8952

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